CID 644438

39695-71-1

Structural Information

Molecular Formula

C₁₄H₉NO₃

SMILES

C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C(=O)O

InChI

InChI=1S/C14H9NO3/c16-14(17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)

InChIKey

GEBDBXYYQHUKAU-UHFFFAOYSA-N

Compound name

3-phenyl-2,1-benzoxazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 10
Patents: 239.05824 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.06552	149.5
[M+Na]+	262.04746	165.1
[M+NH4]+	257.09206	157.9
[M+K]+	278.02140	160.5
[M-H]-	238.05096	154.3
[M+Na-2H]-	260.03291	157.9
[M]+	239.05769	153.2
[M]-	239.05879	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe